N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine

C21H28N4O2S — CID 26278622

IUPACN-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
SMILESCOc1cccc(-n2c(CN(C)Cc3ccc(C)o3)nnc2SCC(C)C)c1
InChIInChI=1S/C21H28N4O2S/c1-15(2)14-28-21-23-22-20(13-24(4)12-19-10-9-16(3)27-19)25(21)17-7-6-8-18(11-17)26-5/h6-11,15H,12-14H2,1-5H3
InChIKeyGECRSFXCLCXOLA-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.56
Rot. Bonds9

About N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine

N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine (PubChem CID 26278622) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine.

Molecular Properties

Compound NameN-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
PubChem CID26278622
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
SMILESCOc1cccc(-n2c(CN(C)Cc3ccc(C)o3)nnc2SCC(C)C)c1
InChIInChI=1S/C21H28N4O2S/c1-15(2)14-28-21-23-22-20(13-24(4)12-19-10-9-16(3)27-19)25(21)17-7-6-8-18(11-17)26-5/h6-11,15H,12-14H2,1-5H3
InChIKeyGECRSFXCLCXOLA-UHFFFAOYSA-N
XLogP4.56
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42480072
2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 26349940
2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42484740
N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26352245
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26348253
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26354410
acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 83968081
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26404397
4-(4-ethoxyphenyl)-3-ethylsulfanyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 2087868

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine?
The IUPAC name of N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine (CID 26278622) is N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine.
What is the SMILES notation for N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine?
The canonical SMILES for N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine is COc1cccc(-n2c(CN(C)Cc3ccc(C)o3)nnc2SCC(C)C)c1.
What is the InChIKey of N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine?
The InChIKey is GECRSFXCLCXOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15(2)14-28-21-23-22-20(13-24(4)12-19-10-9-16(3)27-19)25(21)17-7-6-8-18(11-17)26-5/h6-11,15H,12-14H2,1-5H3.
What are the key properties of N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine?
N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine has a molecular weight of 400.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine is sourced from PubChem (CID 26278622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).